Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data.2d

NMR data for linalool contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/KUEDTG, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES C=CC(C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s210.d1107
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1107
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 3,7-dimethylocta-1,6-dien-3-ol
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width : 18.74521883806515 , 170.1050644511075

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:17580 chebi
    CHEMBL25306 chembl
    20316 surechembl
    6549 pubchem
    D81QY6I88E fdasrs
    2469 gtopdb
    PD048658 probes_and_drugs
    135998 brenda
    149157 brenda
    219424 brenda
    228758 brenda
    2852 brenda
    43269 brenda
    49180 brenda
    HMDB0036100 hmdb
    51121745 bindingdb
    Molport-001-783-101 molport
    The data in this table is sourced from UniChem at EBI.